Navigation

HEAS Data Platform · Materials Science Database

K2BeBr4

Alexandria ALEX

Alex-ID: agm095975449 · Space group: P1 (#1)

Basic Information

Formula
K2BeBr4
Alex-ID
agm095975449
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
303.72
ų
Cell a
5.4229
Å
Cell b
7.0052
Å
Cell c
8.0550
Å
α angle
94.13
°
β angle
95.65
°
γ angle
89.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BeBr4
K
2.00 · 28.6%
Be
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-1.3839
eV/atom
Corrected total energy
-22.3096
eV
Raw total energy
-22.3096
eV

Electronic Structure

Indirect band gap
3.7118
eV
Direct band gap
3.7285
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1111
μB

Additional Information

Prototype ID

AB2C4_137_spg10

Decomposition

K2BeBr4

Computed at

2025-04-10 15:54:21

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095975449).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm095975449
data_agm095975449
_cell_length_a     5.42289
_cell_length_b     7.00517
_cell_length_c     8.05505
_cell_angle_alpha  94.13357
_cell_angle_beta   95.65201
_cell_angle_gamma  89.60532
_cell_volume       303.71744
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.21995 0.17898 0.02526 1.00000
  K2 K 0.78086 0.81893 0.45856 1.00000
  Be1 Be 0.80570 0.62093 0.91010 1.00000
  Br1 Br 0.99426 0.47519 0.72763 1.00000
  Br2 Br 0.26685 0.01652 0.37693 1.00000
  Br3 Br 0.70481 0.90668 0.88087 1.00000
  Br4 Br 0.72758 0.48278 0.12065 1.00000
Get direct link